- InChI
- InChI=1S/C9H17BrO2/c1-7(2)8(3)12-9(11)5-4-6-10/h7-8H,4-6H2,1-3H3
- InChI Key
- YRPLOBCIKDOYHQ-UHFFFAOYSA-N
- Formula
- C9H17BrO2
- SMILES
- CC(C)C(C)OC(=O)CCCBr
- Molecular Weight1
- 237.13
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -558.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.00 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.749 | Crippen Calculated Property | |
| McVol | 162.610 | ml/mol | McGowan Calculated Property |
| Inp | [1327.00; 1327.00] |
|
|
| Inp | 1327.00 | NIST | |
| Inp | 1327.00 | NIST | |
| Tboil | 496.33 | K | Relay (1.0) Calculated Property |
| Tfus | 230.54 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [361.74; 434.45] | J/mol×K | [529.02; 721.61] |
|
| Cp,gas | 361.74 | J/mol×K | 529.02 | Joback Calculated Property |
| Cp,gas | 375.50 | J/mol×K | 561.12 | Joback Calculated Property |
| Cp,gas | 388.59 | J/mol×K | 593.22 | Joback Calculated Property |
| Cp,gas | 401.01 | J/mol×K | 625.31 | Joback Calculated Property |
| Cp,gas | 412.79 | J/mol×K | 657.41 | Joback Calculated Property |
| Cp,gas | 423.93 | J/mol×K | 689.51 | Joback Calculated Property |
| Cp,gas | 434.45 | J/mol×K | 721.61 | Joback Calculated Property |
| η | [0.0002013; 0.0076630] | Pa×s | [263.32; 529.02] |
|
| η | 0.0076630 | Pa×s | 263.32 | Joback Calculated Property |
| η | 0.0027000 | Pa×s | 307.60 | Joback Calculated Property |
| η | 0.0012370 | Pa×s | 351.89 | Joback Calculated Property |
| η | 0.0006747 | Pa×s | 396.17 | Joback Calculated Property |
| η | 0.0004158 | Pa×s | 440.45 | Joback Calculated Property |
| η | 0.0002799 | Pa×s | 484.74 | Joback Calculated Property |
| η | 0.0002013 | Pa×s | 529.02 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromobutyric acid, 3-methylbut-2-yl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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